1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine

C24H39N7O3S — CID 72735419

IUPAC1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCC1)Nc1ccncc1
InChIInChI=1S/C24H39N7O3S/c25-21-28-24(29-22-9-12-26-13-10-22)27-11-3-1-2-4-20-35(32,33)31(23-7-5-8-23)15-6-14-30-16-18-34-19-17-30/h9-10,12-13,23H,1-8,11,14-20H2,(H2,26,27,28,29)
InChIKeyYMLKPSFAJJQLLQ-UHFFFAOYSA-N
MW505.69 g/mol
LogP2.39
Rot. Bonds14

About 1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine

1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (PubChem CID 72735419) has the molecular formula C24H39N7O3S and a molecular weight of 505.69 g/mol. Its IUPAC name is 1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
PubChem CID72735419
Molecular FormulaC24H39N7O3S
Molecular Weight505.69 g/mol
Exact Mass505.28
IUPAC Name1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCC1)Nc1ccncc1
InChIInChI=1S/C24H39N7O3S/c25-21-28-24(29-22-9-12-26-13-10-22)27-11-3-1-2-4-20-35(32,33)31(23-7-5-8-23)15-6-14-30-16-18-34-19-17-30/h9-10,12-13,23H,1-8,11,14-20H2,(H2,26,27,28,29)
InChIKeyYMLKPSFAJJQLLQ-UHFFFAOYSA-N
XLogP2.39
TPSA122.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (CID 72735419) is 1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCC1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The InChIKey is YMLKPSFAJJQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O3S/c25-21-28-24(29-22-9-12-26-13-10-22)27-11-3-1-2-4-20-35(32,33)31(23-7-5-8-23)15-6-14-30-16-18-34-19-17-30/h9-10,12-13,23H,1-8,11,14-20H2,(H2,26,27,28,29).
What are the key properties of 1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine has a molecular weight of 505.69 g/mol, XLogP of 2.39, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[6-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 72735419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).